N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine

C27H27ClFN5O2 — CID 134593603

IUPACN-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1ccncc1Cl
InChIInChI=1S/C27H27ClFN5O2/c1-17(22-6-9-30-16-24(22)28)36-21-4-5-26-23(12-21)27(34-33-26)13-25(29)18-2-3-20(31-14-18)15-32-19-7-10-35-11-8-19/h2-6,9,12-14,16-17,19,32H,7-8,10-11,15H2,1H3,(H,33,34)/b25-13-/t17-/m1/s1
InChIKeySRGDRFZNHYTWJC-DPKCJYKSSA-N
MW508.00 g/mol
LogP5.88
Rot. Bonds8

About N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine

N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 134593603) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
PubChem CID134593603
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC NameN-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1ccncc1Cl
InChIInChI=1S/C27H27ClFN5O2/c1-17(22-6-9-30-16-24(22)28)36-21-4-5-26-23(12-21)27(34-33-26)13-25(29)18-2-3-20(31-14-18)15-32-19-7-10-35-11-8-19/h2-6,9,12-14,16-17,19,32H,7-8,10-11,15H2,1H3,(H,33,34)/b25-13-/t17-/m1/s1
InChIKeySRGDRFZNHYTWJC-DPKCJYKSSA-N
XLogP5.88
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole
CID 157403650
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
CID 155420714
N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
CID 135298205
2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
CID 134593609
5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazole-3-carbaldehyde
CID 126481224
5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
CID 135298107
N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine
CID 134593849
5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]-1-(oxan-2-yl)indazole
CID 134593957
1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide
CID 156578136
[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine
CID 135298161
N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
CID 134593799
N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
CID 134593841

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The IUPAC name of N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (CID 134593603) is N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1ccncc1Cl.
What is the InChIKey of N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The InChIKey is SRGDRFZNHYTWJC-DPKCJYKSSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-17(22-6-9-30-16-24(22)28)36-21-4-5-26-23(12-21)27(34-33-26)13-25(29)18-2-3-20(31-14-18)15-32-19-7-10-35-11-8-19/h2-6,9,12-14,16-17,19,32H,7-8,10-11,15H2,1H3,(H,33,34)/b25-13-/t17-/m1/s1.
What are the key properties of N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine has a molecular weight of 508.00 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).